3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile

C21H12N4O4 — CID 59944968

IUPAC3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
SMILESCc1ccc2c(c1)/C(=N\c1cccc(C#N)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C21H12N4O4/c1-12-5-6-16-17(7-12)21(23-14-4-2-3-13(8-14)11-22)18-9-15(24(26)27)10-19(20(16)18)25(28)29/h2-10H,1H3/b23-21+
InChIKeyVVYKQAPPYCPUEY-XTQSDGFTSA-N
MW384.35 g/mol
LogP4.83
Rot. Bonds3

About 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile

3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile (PubChem CID 59944968) has the molecular formula C21H12N4O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile.

Molecular Properties

Compound Name3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
PubChem CID59944968
Molecular FormulaC21H12N4O4
Molecular Weight384.35 g/mol
Exact Mass384.09
IUPAC Name3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
SMILESCc1ccc2c(c1)/C(=N\c1cccc(C#N)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C21H12N4O4/c1-12-5-6-16-17(7-12)21(23-14-4-2-3-13(8-14)11-22)18-9-15(24(26)27)10-19(20(16)18)25(28)29/h2-10H,1H3/b23-21+
InChIKeyVVYKQAPPYCPUEY-XTQSDGFTSA-N
XLogP4.83
TPSA122.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
CID 59944953
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076
N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
2-methyl-4,5,7-trinitro-N-(2-phenoxyphenyl)fluoren-9-imine
CID 59944936
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
4-chloro-N-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]benzamide
CID 6279618
2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
CID 54489624
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
N-(3-cyanophenyl)-5-methyl-2-nitrobenzamide
CID 65461418

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile?
The IUPAC name of 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile (CID 59944968) is 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile.
What is the SMILES notation for 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile?
The canonical SMILES for 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile is Cc1ccc2c(c1)/C(=N\c1cccc(C#N)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile?
The InChIKey is VVYKQAPPYCPUEY-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H12N4O4/c1-12-5-6-16-17(7-12)21(23-14-4-2-3-13(8-14)11-22)18-9-15(24(26)27)10-19(20(16)18)25(28)29/h2-10H,1H3/b23-21+.
What are the key properties of 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile?
3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile has a molecular weight of 384.35 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile is sourced from PubChem (CID 59944968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).